REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l7t_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFTFS RYALSWVRQT ADKRLEWVAS DATA SEQUENCE IVSGGNTYYS GSVKGRFTIS RDIARNILYL QMSSLRSEDT AMYYcARAYY DATA SEQUENCE GYVGLVHWGQ GTLVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.583 176.600 -0.028 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.714 29.700 0.023 0.000 0.812 2 V N 3.118 122.920 119.914 -0.188 0.000 2.488 2 V HA 0.362 4.482 4.120 0.000 0.000 0.277 2 V C 0.030 176.004 176.094 -0.200 0.000 1.046 2 V CA 0.132 62.254 62.300 -0.296 0.000 0.986 2 V CB 1.102 32.369 31.823 -0.926 0.000 0.989 2 V HN 0.516 nan 8.190 nan 0.000 0.475 3 K N 4.877 125.289 120.400 0.020 0.000 2.422 3 K HA 0.768 5.088 4.320 0.000 0.000 0.251 3 K C -1.649 175.024 176.600 0.123 0.000 0.933 3 K CA -0.429 55.895 56.287 0.063 0.000 0.798 3 K CB 1.637 34.173 32.500 0.060 0.000 1.238 3 K HN 0.579 nan 8.250 nan 0.000 0.428 4 L N 3.654 124.937 121.223 0.100 0.000 2.470 4 L HA 0.578 4.918 4.340 0.000 0.000 0.268 4 L C -1.252 175.662 176.870 0.072 0.000 0.964 4 L CA -1.229 53.665 54.840 0.090 0.000 0.839 4 L CB 2.251 44.347 42.059 0.061 0.000 1.276 4 L HN 0.287 nan 8.230 nan 0.000 0.403 5 V N 2.070 122.015 119.914 0.052 0.000 2.443 5 V HA 0.335 4.455 4.120 0.000 0.000 0.293 5 V C -0.325 175.803 176.094 0.058 0.000 1.021 5 V CA -0.734 61.599 62.300 0.056 0.000 0.848 5 V CB 1.869 33.718 31.823 0.043 0.000 0.998 5 V HN 0.665 nan 8.190 nan 0.000 0.424 6 E N 2.627 122.879 120.200 0.087 0.000 2.349 6 E HA 0.736 5.086 4.350 0.000 0.000 0.262 6 E C 0.008 176.674 176.600 0.109 0.000 1.088 6 E CA -0.152 56.334 56.400 0.142 0.000 0.899 6 E CB 1.405 31.230 29.700 0.208 0.000 1.044 6 E HN 0.888 nan 8.360 nan 0.000 0.420 7 S N -0.519 115.255 115.700 0.123 0.000 2.567 7 S HA 0.662 5.132 4.470 0.000 0.000 0.270 7 S C 0.381 175.010 174.600 0.048 0.000 1.152 7 S CA -0.409 57.830 58.200 0.065 0.000 0.835 7 S CB 1.425 64.654 63.200 0.049 0.000 1.115 7 S HN 0.992 nan 8.310 nan 0.000 0.459 8 G N 0.032 108.836 108.800 0.006 0.000 2.211 8 G HA2 0.108 4.068 3.960 0.000 0.000 0.201 8 G HA3 0.108 4.068 3.960 0.000 0.000 0.201 8 G C 0.703 175.561 174.900 -0.070 0.000 0.997 8 G CA 0.079 45.161 45.100 -0.030 0.000 0.652 8 G HN 1.664 nan 8.290 nan 0.000 0.500 9 G N -0.001 108.763 108.800 -0.060 0.000 2.614 9 G HA2 0.686 4.646 3.960 0.000 0.000 0.239 9 G HA3 0.686 4.646 3.960 0.000 0.000 0.239 9 G C 0.564 175.426 174.900 -0.064 0.000 1.240 9 G CA 0.896 45.950 45.100 -0.076 0.000 0.842 9 G HN 1.629 nan 8.290 nan 0.000 0.584 10 G N -0.676 108.085 108.800 -0.064 0.000 2.321 10 G HA2 0.489 4.450 3.960 0.000 0.000 0.296 10 G HA3 0.489 4.450 3.960 0.000 0.000 0.296 10 G C -1.714 173.167 174.900 -0.031 0.000 1.287 10 G CA -0.770 44.300 45.100 -0.049 0.000 0.846 10 G HN 1.070 nan 8.290 nan 0.000 0.508 11 L N 0.444 121.661 121.223 -0.010 0.000 2.305 11 L HA 0.804 5.144 4.340 0.000 0.000 0.281 11 L C -0.403 176.485 176.870 0.029 0.000 1.085 11 L CA -0.445 54.414 54.840 0.032 0.000 0.813 11 L CB 1.279 43.380 42.059 0.071 0.000 1.157 11 L HN 0.482 nan 8.230 nan 0.000 0.436 12 V N 4.813 124.752 119.914 0.042 0.000 2.808 12 V HA 0.415 4.535 4.120 0.000 0.000 0.308 12 V C -0.381 175.741 176.094 0.047 0.000 1.099 12 V CA -1.123 61.192 62.300 0.024 0.000 0.920 12 V CB 2.111 33.926 31.823 -0.013 0.000 1.014 12 V HN 0.682 nan 8.190 nan 0.000 0.425 13 K N 3.516 123.938 120.400 0.037 0.000 2.237 13 K HA 0.381 4.702 4.320 0.000 0.000 0.270 13 K C -2.541 174.079 176.600 0.034 0.000 1.015 13 K CA -1.482 54.829 56.287 0.040 0.000 0.949 13 K CB 0.623 33.140 32.500 0.028 0.000 0.976 13 K HN 0.352 nan 8.250 nan 0.000 0.472 14 P HA -0.139 nan 4.420 nan 0.000 0.264 14 P C 0.663 177.980 177.300 0.027 0.000 1.179 14 P CA 1.101 64.224 63.100 0.038 0.000 0.763 14 P CB 0.358 32.079 31.700 0.034 0.000 0.806 15 G N 1.283 110.100 108.800 0.030 0.000 2.225 15 G HA2 -0.186 3.774 3.960 0.000 0.000 0.254 15 G HA3 -0.186 3.774 3.960 0.000 0.000 0.254 15 G C 0.685 175.592 174.900 0.012 0.000 0.988 15 G CA -0.001 45.111 45.100 0.020 0.000 0.625 15 G HN 0.901 nan 8.290 nan 0.000 0.527 16 G N -0.468 108.337 108.800 0.009 0.000 2.563 16 G HA2 0.600 4.560 3.960 0.000 0.000 0.283 16 G HA3 0.600 4.560 3.960 0.000 0.000 0.283 16 G C 0.006 174.890 174.900 -0.025 0.000 1.309 16 G CA 0.751 45.846 45.100 -0.009 0.000 1.022 16 G HN 0.955 nan 8.290 nan 0.000 0.501 17 S N -1.501 114.169 115.700 -0.050 0.000 2.599 17 S HA 0.718 5.188 4.470 0.000 0.000 0.294 17 S C -1.304 173.224 174.600 -0.119 0.000 1.094 17 S CA -0.392 57.755 58.200 -0.088 0.000 0.931 17 S CB 1.861 65.013 63.200 -0.081 0.000 1.093 17 S HN 0.671 nan 8.310 nan 0.000 0.488 18 L N 1.971 123.084 121.223 -0.183 0.000 2.592 18 L HA 0.553 4.893 4.340 0.000 0.000 0.258 18 L C -1.520 175.189 176.870 -0.268 0.000 0.926 18 L CA -0.283 54.436 54.840 -0.203 0.000 0.885 18 L CB 1.836 43.762 42.059 -0.222 0.000 1.380 18 L HN 0.664 nan 8.230 nan 0.000 0.415 19 K N 5.111 125.383 120.400 -0.212 0.000 2.394 19 K HA 0.674 4.994 4.320 0.000 0.000 0.260 19 K C -1.526 174.977 176.600 -0.162 0.000 0.967 19 K CA -0.567 55.595 56.287 -0.208 0.000 0.855 19 K CB 0.943 33.351 32.500 -0.153 0.000 1.101 19 K HN 0.713 nan 8.250 nan 0.000 0.433 20 L N 2.334 123.409 121.223 -0.246 0.000 2.357 20 L HA 0.408 4.748 4.340 0.000 0.000 0.273 20 L C -0.050 176.893 176.870 0.121 0.000 1.080 20 L CA -0.738 53.999 54.840 -0.171 0.000 0.803 20 L CB 1.826 43.585 42.059 -0.501 0.000 1.174 20 L HN 0.627 nan 8.230 nan 0.000 0.443 21 S N 0.401 116.242 115.700 0.234 0.000 2.536 21 S HA 0.455 4.925 4.470 0.000 0.000 0.298 21 S C -1.060 173.702 174.600 0.270 0.000 1.083 21 S CA -0.548 57.801 58.200 0.249 0.000 0.995 21 S CB 1.978 65.277 63.200 0.165 0.000 1.058 21 S HN 0.705 nan 8.310 nan 0.000 0.488 22 c N 3.468 122.130 118.600 0.104 0.000 2.654 22 c HA 0.763 5.333 4.570 0.000 0.000 0.315 22 c C 0.219 174.270 174.090 -0.064 0.000 1.054 22 c CA -0.546 55.783 56.329 0.000 0.000 1.419 22 c CB -1.480 40.895 42.510 -0.225 0.000 1.889 22 c HN 0.962 nan 8.230 nan 0.000 0.447 23 A N 4.323 127.114 122.820 -0.048 0.000 2.366 23 A HA 0.774 5.095 4.320 0.000 0.000 0.272 23 A C 0.370 177.939 177.584 -0.026 0.000 1.135 23 A CA 0.355 52.342 52.037 -0.083 0.000 0.804 23 A CB 0.501 19.462 19.000 -0.065 0.000 1.064 23 A HN 1.726 nan 8.150 nan 0.000 0.499 24 A N 1.986 124.771 122.820 -0.059 0.000 2.354 24 A HA 0.926 5.246 4.320 0.000 0.000 0.321 24 A C 0.058 177.598 177.584 -0.074 0.000 1.125 24 A CA 0.103 52.175 52.037 0.058 0.000 0.799 24 A CB 1.185 20.343 19.000 0.262 0.000 1.293 24 A HN 2.291 nan 8.150 nan 0.000 0.452 25 S N -1.081 114.629 115.700 0.018 0.000 2.567 25 S HA 0.648 5.118 4.470 0.000 0.000 0.270 25 S C 0.254 174.914 174.600 0.100 0.000 1.152 25 S CA 0.240 58.417 58.200 -0.038 0.000 0.835 25 S CB 0.897 64.088 63.200 -0.016 0.000 1.115 25 S HN 2.701 nan 8.310 nan 0.000 0.459 26 G N 0.266 109.100 108.800 0.057 0.000 2.175 26 G HA2 -0.003 3.957 3.960 0.000 0.000 0.244 26 G HA3 -0.003 3.957 3.960 0.000 0.000 0.244 26 G C -0.220 174.843 174.900 0.271 0.000 0.982 26 G CA 0.578 45.761 45.100 0.139 0.000 0.641 26 G HN 2.120 nan 8.290 nan 0.000 0.527 27 F N -2.254 117.720 119.950 0.040 0.000 2.719 27 F HA 0.683 5.210 4.527 0.000 0.000 0.309 27 F C -0.145 175.762 175.800 0.180 0.000 1.138 27 F CA -0.947 57.111 58.000 0.097 0.000 0.943 27 F CB 0.448 39.470 39.000 0.038 0.000 1.304 27 F HN 0.006 nan 8.300 nan 0.000 0.445 28 T N 3.898 118.636 114.554 0.306 0.000 2.933 28 T HA 0.037 4.387 4.350 0.000 0.000 0.263 28 T C 0.941 175.778 174.700 0.228 0.000 0.925 28 T CA 0.229 62.434 62.100 0.175 0.000 1.156 28 T CB -0.748 68.218 68.868 0.162 0.000 0.916 28 T HN 0.585 nan 8.240 nan 0.000 0.601 29 F N 3.749 123.551 119.950 -0.246 0.000 2.048 29 F HA -0.327 4.200 4.527 0.000 0.000 0.296 29 F C 2.635 178.503 175.800 0.113 0.000 1.109 29 F CA 2.535 60.421 58.000 -0.190 0.000 1.214 29 F CB -0.735 38.104 39.000 -0.269 0.000 0.963 29 F HN 0.601 nan 8.300 nan 0.000 0.491 30 S N -0.047 115.723 115.700 0.117 0.000 2.387 30 S HA -0.287 4.183 4.470 0.000 0.000 0.230 30 S C 2.053 176.616 174.600 -0.062 0.000 1.035 30 S CA 1.488 59.697 58.200 0.014 0.000 1.014 30 S CB -0.873 62.362 63.200 0.058 0.000 0.836 30 S HN 0.550 nan 8.310 nan 0.000 0.466 31 R N -0.129 120.322 120.500 -0.083 0.000 2.237 31 R HA 0.129 4.469 4.340 0.000 0.000 0.219 31 R C -0.271 175.747 176.300 -0.470 0.000 1.080 31 R CA 0.741 56.658 56.100 -0.304 0.000 0.995 31 R CB -0.100 29.912 30.300 -0.480 0.000 0.875 31 R HN 0.525 nan 8.270 nan 0.000 0.462 32 Y N -1.113 119.184 120.300 -0.005 0.000 2.549 32 Y HA 0.519 5.069 4.550 0.000 0.000 0.339 32 Y C 0.121 175.967 175.900 -0.091 0.000 1.053 32 Y CA -1.547 56.537 58.100 -0.027 0.000 1.105 32 Y CB 1.171 39.623 38.460 -0.012 0.000 1.258 32 Y HN -0.149 nan 8.280 nan 0.000 0.478 33 A N 2.415 125.314 122.820 0.132 0.000 2.363 33 A HA 0.697 5.017 4.320 0.000 0.000 0.270 33 A C -1.008 176.594 177.584 0.030 0.000 1.121 33 A CA -0.333 51.725 52.037 0.034 0.000 0.800 33 A CB -0.066 18.975 19.000 0.069 0.000 1.052 33 A HN 0.723 nan 8.150 nan 0.000 0.493 34 L N 1.712 122.916 121.223 -0.031 0.000 2.381 34 L HA 0.620 4.960 4.340 0.000 0.000 0.268 34 L C -0.042 176.774 176.870 -0.089 0.000 0.997 34 L CA -0.260 54.518 54.840 -0.103 0.000 0.818 34 L CB 2.470 44.430 42.059 -0.165 0.000 1.310 34 L HN 0.720 nan 8.230 nan 0.000 0.416 35 S N 0.014 115.597 115.700 -0.195 0.000 2.595 35 S HA 0.616 5.086 4.470 0.000 0.000 0.281 35 S C -1.781 172.584 174.600 -0.392 0.000 1.117 35 S CA -0.692 57.398 58.200 -0.185 0.000 0.873 35 S CB 1.680 64.884 63.200 0.007 0.000 1.108 35 S HN 0.407 nan 8.310 nan 0.000 0.477 36 W N 1.066 122.214 121.300 -0.253 0.000 2.587 36 W HA 0.704 5.364 4.660 0.001 0.000 0.324 36 W C -1.030 175.334 176.519 -0.258 0.000 1.040 36 W CA -0.510 56.737 57.345 -0.164 0.000 1.222 36 W CB 1.477 30.917 29.460 -0.033 0.000 1.381 36 W HN 0.344 nan 8.180 nan 0.000 0.483 37 V N 4.161 124.125 119.914 0.083 0.000 2.709 37 V HA 0.587 4.708 4.120 0.000 0.000 0.308 37 V C -0.250 175.939 176.094 0.160 0.000 1.062 37 V CA -1.351 60.970 62.300 0.036 0.000 0.901 37 V CB 1.826 33.593 31.823 -0.094 0.000 1.003 37 V HN 0.593 nan 8.190 nan 0.000 0.425 38 R N 3.032 123.555 120.500 0.037 0.000 2.832 38 R HA 0.834 5.174 4.340 0.000 0.000 0.271 38 R C -0.963 175.364 176.300 0.045 0.000 0.996 38 R CA -0.902 55.114 56.100 -0.140 0.000 0.977 38 R CB 2.291 32.175 30.300 -0.692 0.000 1.168 38 R HN 0.673 nan 8.270 nan 0.000 0.482 39 Q N 1.602 121.441 119.800 0.063 0.000 2.304 39 Q HA 0.280 4.620 4.340 0.000 0.000 0.270 39 Q C -1.084 174.954 176.000 0.063 0.000 1.035 39 Q CA -0.635 55.243 55.803 0.126 0.000 0.781 39 Q CB 2.233 31.129 28.738 0.263 0.000 1.261 39 Q HN 0.874 nan 8.270 nan 0.000 0.444 40 T N -0.104 114.486 114.554 0.059 0.000 2.852 40 T HA 0.587 4.938 4.350 0.000 0.000 0.281 40 T C 1.254 175.996 174.700 0.070 0.000 0.993 40 T CA -0.056 62.080 62.100 0.059 0.000 0.933 40 T CB 0.959 69.862 68.868 0.059 0.000 1.187 40 T HN 0.645 nan 8.240 nan 0.000 0.559 41 A N 1.218 124.082 122.820 0.074 0.000 1.917 41 A HA -0.136 4.184 4.320 0.000 0.000 0.219 41 A C 1.765 179.389 177.584 0.066 0.000 1.182 41 A CA 2.025 54.107 52.037 0.075 0.000 0.633 41 A CB -1.452 17.602 19.000 0.089 0.000 0.819 41 A HN 0.981 nan 8.150 nan 0.000 0.448 42 D N -1.019 119.418 120.400 0.062 0.000 2.400 42 D HA -0.068 4.572 4.640 0.000 0.000 0.242 42 D C 0.535 176.864 176.300 0.049 0.000 1.077 42 D CA 0.724 54.755 54.000 0.053 0.000 0.943 42 D CB -0.696 40.133 40.800 0.049 0.000 0.882 42 D HN 0.569 nan 8.370 nan 0.000 0.529 43 K N -1.354 119.078 120.400 0.055 0.000 3.274 43 K HA -0.251 4.070 4.320 0.000 0.000 0.300 43 K C -0.012 176.619 176.600 0.051 0.000 1.230 43 K CA 0.495 56.813 56.287 0.052 0.000 0.884 43 K CB -1.204 31.318 32.500 0.037 0.000 1.242 43 K HN 0.334 nan 8.250 nan 0.000 0.467 44 R N 0.816 121.350 120.500 0.056 0.000 2.390 44 R HA 0.354 4.694 4.340 0.000 0.000 0.291 44 R C 0.131 176.479 176.300 0.079 0.000 1.070 44 R CA -0.337 55.798 56.100 0.059 0.000 1.014 44 R CB 0.572 30.905 30.300 0.055 0.000 1.007 44 R HN 0.069 nan 8.270 nan 0.000 0.466 45 L N 2.462 123.740 121.223 0.091 0.000 2.307 45 L HA 0.355 4.695 4.340 0.000 0.000 0.282 45 L C 0.037 176.993 176.870 0.143 0.000 1.051 45 L CA -0.144 54.778 54.840 0.137 0.000 0.804 45 L CB 1.400 43.555 42.059 0.159 0.000 1.197 45 L HN 0.605 nan 8.230 nan 0.000 0.431 46 E N 2.943 123.235 120.200 0.153 0.000 2.283 46 E HA 0.115 4.466 4.350 0.000 0.000 0.258 46 E C -1.428 175.297 176.600 0.209 0.000 0.893 46 E CA -0.762 55.737 56.400 0.165 0.000 0.798 46 E CB 1.082 30.847 29.700 0.108 0.000 1.242 46 E HN 0.489 nan 8.360 nan 0.000 0.414 47 W N 5.610 126.960 121.300 0.083 0.000 2.264 47 W HA 0.117 4.777 4.660 0.000 0.000 0.331 47 W C -0.225 176.366 176.519 0.120 0.000 1.364 47 W CA 0.202 57.599 57.345 0.087 0.000 1.253 47 W CB 1.009 30.505 29.460 0.060 0.000 1.215 47 W HN 0.434 nan 8.180 nan 0.000 0.561 48 V N 5.050 124.684 119.914 -0.466 0.000 2.806 48 V HA 0.482 4.602 4.120 0.000 0.000 0.239 48 V C 0.733 176.397 176.094 -0.718 0.000 1.113 48 V CA 1.003 63.106 62.300 -0.327 0.000 1.137 48 V CB -0.122 31.714 31.823 0.022 0.000 0.865 48 V HN 0.734 nan 8.190 nan 0.000 0.482 49 A N -0.531 121.610 122.820 -1.132 0.000 2.566 49 A HA 0.767 5.087 4.320 0.000 0.000 0.290 49 A C -0.821 176.460 177.584 -0.506 0.000 1.071 49 A CA 0.277 51.785 52.037 -0.880 0.000 0.658 49 A CB 1.496 20.302 19.000 -0.323 0.000 1.285 49 A HN 0.630 nan 8.150 nan 0.000 0.427 50 S N -0.441 115.185 115.700 -0.125 0.000 2.588 50 S HA 0.808 5.278 4.470 0.000 0.000 0.269 50 S C -1.204 173.443 174.600 0.078 0.000 1.157 50 S CA -0.378 57.900 58.200 0.129 0.000 0.824 50 S CB 1.297 64.796 63.200 0.499 0.000 1.126 50 S HN 2.050 nan 8.310 nan 0.000 0.464 51 I N 1.943 122.541 120.570 0.047 0.000 2.607 51 I HA 0.656 4.827 4.170 0.000 0.000 0.290 51 I C -0.911 175.181 176.117 -0.043 0.000 1.129 51 I CA -1.018 60.284 61.300 0.004 0.000 1.042 51 I CB 1.832 39.841 38.000 0.015 0.000 1.242 51 I HN 0.900 nan 8.210 nan 0.000 0.421 52 V N 3.259 123.136 119.914 -0.062 0.000 2.973 52 V HA 0.477 4.597 4.120 0.000 0.000 0.314 52 V C 1.210 177.262 176.094 -0.070 0.000 1.066 52 V CA 0.375 62.605 62.300 -0.117 0.000 1.021 52 V CB 1.230 32.952 31.823 -0.169 0.000 1.076 52 V HN 0.925 nan 8.190 nan 0.000 0.462 53 S N 1.383 117.039 115.700 -0.074 0.000 2.407 53 S HA -0.133 4.337 4.470 0.000 0.000 0.235 53 S C 1.720 176.297 174.600 -0.039 0.000 1.036 53 S CA 1.587 59.749 58.200 -0.064 0.000 1.013 53 S CB -1.183 61.970 63.200 -0.080 0.000 0.820 53 S HN 1.586 nan 8.310 nan 0.000 0.476 54 G N 0.127 108.909 108.800 -0.030 0.000 2.744 54 G HA2 0.401 4.361 3.960 0.000 0.000 0.211 54 G HA3 0.401 4.361 3.960 0.000 0.000 0.211 54 G C 1.083 175.978 174.900 -0.007 0.000 1.143 54 G CA 0.099 45.191 45.100 -0.013 0.000 0.788 54 G HN 1.478 nan 8.290 nan 0.000 0.534 55 G N -0.558 108.234 108.800 -0.012 0.000 2.213 55 G HA2 -0.253 3.708 3.960 0.000 0.000 0.226 55 G HA3 -0.253 3.708 3.960 0.000 0.000 0.226 55 G C 0.217 175.098 174.900 -0.031 0.000 0.992 55 G CA -0.072 45.023 45.100 -0.008 0.000 0.632 55 G HN 0.434 nan 8.290 nan 0.000 0.511 56 N N 1.658 120.328 118.700 -0.049 0.000 2.508 56 N HA 0.541 5.281 4.740 0.000 0.000 0.264 56 N C 0.524 175.874 175.510 -0.266 0.000 1.216 56 N CA 1.004 53.961 53.050 -0.154 0.000 0.943 56 N CB 1.220 39.638 38.487 -0.114 0.000 1.113 56 N HN 0.625 nan 8.380 nan 0.000 0.447 57 T N -1.340 112.948 114.554 -0.444 0.000 2.908 57 T HA 0.696 5.047 4.350 0.000 0.000 0.290 57 T C -1.002 173.242 174.700 -0.760 0.000 1.034 57 T CA -0.650 61.205 62.100 -0.409 0.000 1.010 57 T CB 0.828 69.608 68.868 -0.146 0.000 1.068 57 T HN 0.306 nan 8.240 nan 0.000 0.481 58 Y N -0.158 120.049 120.300 -0.155 0.000 2.492 58 Y HA 0.657 5.207 4.550 0.000 0.000 0.346 58 Y C -1.021 174.787 175.900 -0.153 0.000 0.997 58 Y CA -1.155 56.980 58.100 0.058 0.000 1.025 58 Y CB 2.046 40.691 38.460 0.308 0.000 1.263 58 Y HN 0.722 nan 8.280 nan 0.000 0.454 59 Y N -0.266 120.306 120.300 0.453 0.000 2.581 59 Y HA 0.533 5.083 4.550 0.001 0.000 0.345 59 Y C -0.077 176.073 175.900 0.416 0.000 1.036 59 Y CA -1.384 56.896 58.100 0.300 0.000 1.042 59 Y CB 2.215 40.764 38.460 0.148 0.000 1.289 59 Y HN 0.558 nan 8.280 nan 0.000 0.471 60 S N -0.419 115.574 115.700 0.487 0.000 2.601 60 S HA 0.351 4.822 4.470 0.000 0.000 0.271 60 S C 1.179 175.920 174.600 0.235 0.000 1.305 60 S CA -0.175 58.273 58.200 0.413 0.000 1.022 60 S CB 1.338 64.753 63.200 0.359 0.000 0.940 60 S HN 1.013 nan 8.310 nan 0.000 0.525 61 G N 1.072 109.976 108.800 0.174 0.000 2.462 61 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 61 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 61 G C 1.380 176.300 174.900 0.033 0.000 1.121 61 G CA 0.786 45.945 45.100 0.097 0.000 0.758 61 G HN 1.049 nan 8.290 nan 0.000 0.559 62 S N -0.839 114.875 115.700 0.023 0.000 2.607 62 S HA 0.207 4.678 4.470 0.000 0.000 0.224 62 S C 1.451 175.961 174.600 -0.151 0.000 0.969 62 S CA 0.744 58.921 58.200 -0.039 0.000 0.927 62 S CB 0.653 63.843 63.200 -0.017 0.000 0.772 62 S HN 0.098 nan 8.310 nan 0.000 0.533 63 V N -0.124 119.693 119.914 -0.160 0.000 3.408 63 V HA 0.306 4.426 4.120 0.000 0.000 0.263 63 V C 0.577 176.526 176.094 -0.241 0.000 1.503 63 V CA -0.279 61.794 62.300 -0.379 0.000 1.046 63 V CB 0.337 31.917 31.823 -0.405 0.000 0.851 63 V HN 0.332 nan 8.190 nan 0.000 0.435 64 K N 0.628 120.967 120.400 -0.101 0.000 2.484 64 K HA 0.288 4.608 4.320 0.000 0.000 0.280 64 K C 1.267 177.750 176.600 -0.194 0.000 1.013 64 K CA 1.262 57.446 56.287 -0.172 0.000 1.029 64 K CB 0.328 32.816 32.500 -0.021 0.000 0.902 64 K HN 0.433 nan 8.250 nan 0.000 0.481 65 G N 3.766 112.398 108.800 -0.280 0.000 2.268 65 G HA2 -0.308 3.652 3.960 0.000 0.000 0.240 65 G HA3 -0.308 3.652 3.960 0.000 0.000 0.240 65 G C 0.956 175.794 174.900 -0.104 0.000 1.010 65 G CA 0.441 45.440 45.100 -0.167 0.000 0.618 65 G HN 0.705 nan 8.290 nan 0.000 0.516 66 R N -1.164 119.289 120.500 -0.079 0.000 2.142 66 R HA 0.361 4.701 4.340 0.000 0.000 0.204 66 R C 0.294 176.770 176.300 0.294 0.000 1.059 66 R CA 0.415 56.555 56.100 0.068 0.000 1.055 66 R CB 0.189 30.507 30.300 0.029 0.000 0.976 66 R HN 0.262 nan 8.270 nan 0.000 0.483 67 F N 1.191 121.064 119.950 -0.128 0.000 2.421 67 F HA 0.347 4.874 4.527 0.001 0.000 0.337 67 F C 0.185 175.928 175.800 -0.095 0.000 1.105 67 F CA -0.969 56.979 58.000 -0.086 0.000 1.049 67 F CB 1.807 40.805 39.000 -0.003 0.000 1.139 67 F HN -0.270 nan 8.300 nan 0.000 0.479 68 T N 5.007 119.649 114.554 0.146 0.000 2.815 68 T HA 0.451 4.802 4.350 0.000 0.000 0.289 68 T C -0.283 174.568 174.700 0.253 0.000 1.000 68 T CA -0.388 61.825 62.100 0.188 0.000 0.958 68 T CB 1.085 69.993 68.868 0.066 0.000 0.944 68 T HN 0.472 nan 8.240 nan 0.000 0.442 69 I N 3.793 124.617 120.570 0.423 0.000 2.440 69 I HA 0.655 4.826 4.170 0.000 0.000 0.294 69 I C -0.010 176.262 176.117 0.258 0.000 0.995 69 I CA 0.124 61.596 61.300 0.287 0.000 1.306 69 I CB 0.728 38.847 38.000 0.200 0.000 1.407 69 I HN 0.802 nan 8.210 nan 0.000 0.501 70 S N 6.907 122.783 115.700 0.294 0.000 2.615 70 S HA 0.732 5.202 4.470 0.000 0.000 0.269 70 S C -1.027 173.782 174.600 0.348 0.000 1.161 70 S CA -1.066 57.296 58.200 0.271 0.000 0.817 70 S CB 2.103 65.442 63.200 0.232 0.000 1.131 70 S HN 0.905 nan 8.310 nan 0.000 0.467 71 R N -0.178 120.508 120.500 0.310 0.000 2.739 71 R HA 0.732 5.073 4.340 0.000 0.000 0.271 71 R C -2.221 174.269 176.300 0.317 0.000 1.010 71 R CA -0.746 55.559 56.100 0.342 0.000 0.897 71 R CB 1.442 31.941 30.300 0.332 0.000 1.236 71 R HN 0.552 nan 8.270 nan 0.000 0.466 72 D N 2.499 123.070 120.400 0.286 0.000 2.408 72 D HA 0.281 4.921 4.640 0.000 0.000 0.261 72 D C 0.904 177.269 176.300 0.108 0.000 1.190 72 D CA -0.709 53.403 54.000 0.187 0.000 0.910 72 D CB 0.841 41.754 40.800 0.188 0.000 1.097 72 D HN 0.694 nan 8.370 nan 0.000 0.522 73 I N 1.752 122.449 120.570 0.212 0.000 2.399 73 I HA -0.283 3.887 4.170 0.000 0.000 0.254 73 I C 2.250 178.392 176.117 0.041 0.000 1.146 73 I CA 1.024 62.474 61.300 0.251 0.000 1.412 73 I CB -0.096 38.036 38.000 0.221 0.000 1.076 73 I HN 0.360 nan 8.210 nan 0.000 0.432 74 A N 1.097 123.924 122.820 0.011 0.000 1.877 74 A HA -0.130 4.190 4.320 0.000 0.000 0.216 74 A C 2.032 179.558 177.584 -0.097 0.000 1.186 74 A CA 1.299 53.320 52.037 -0.027 0.000 0.620 74 A CB -0.223 18.775 19.000 -0.003 0.000 0.822 74 A HN 0.278 nan 8.150 nan 0.000 0.443 75 R N -0.045 120.375 120.500 -0.133 0.000 2.426 75 R HA 0.168 4.508 4.340 0.000 0.000 0.263 75 R C -0.345 175.723 176.300 -0.387 0.000 0.961 75 R CA 0.055 56.043 56.100 -0.187 0.000 1.086 75 R CB -1.438 28.805 30.300 -0.095 0.000 1.186 75 R HN 0.726 nan 8.270 nan 0.000 0.537 76 N N 1.198 119.494 118.700 -0.672 0.000 2.716 76 N HA -0.173 4.567 4.740 0.000 0.000 0.250 76 N C -0.807 173.955 175.510 -1.246 0.000 1.033 76 N CA 0.457 52.681 53.050 -1.377 0.000 0.727 76 N CB -0.452 37.571 38.487 -0.774 0.000 0.950 76 N HN 0.147 nan 8.380 nan 0.000 0.541 77 I N 0.959 120.981 120.570 -0.914 0.000 2.545 77 I HA 0.397 4.567 4.170 0.000 0.000 0.292 77 I C 0.011 175.929 176.117 -0.332 0.000 1.040 77 I CA -0.726 60.243 61.300 -0.552 0.000 1.068 77 I CB 1.729 39.403 38.000 -0.543 0.000 1.251 77 I HN -0.029 nan 8.210 nan 0.000 0.424 78 L N 6.716 127.820 121.223 -0.200 0.000 2.329 78 L HA 0.625 4.966 4.340 0.000 0.000 0.279 78 L C -1.521 175.307 176.870 -0.071 0.000 1.014 78 L CA -0.032 54.822 54.840 0.024 0.000 0.814 78 L CB 1.471 43.584 42.059 0.091 0.000 1.257 78 L HN 0.351 nan 8.230 nan 0.000 0.424 79 Y N 4.229 124.776 120.300 0.413 0.000 2.633 79 Y HA 0.746 5.297 4.550 0.001 0.000 0.339 79 Y C -0.969 175.085 175.900 0.257 0.000 1.045 79 Y CA -0.959 57.339 58.100 0.331 0.000 1.098 79 Y CB 1.898 40.437 38.460 0.131 0.000 1.296 79 Y HN 0.515 nan 8.280 nan 0.000 0.494 80 L N 2.199 123.425 121.223 0.005 0.000 2.573 80 L HA 0.383 4.724 4.340 0.000 0.000 0.260 80 L C -1.423 175.203 176.870 -0.407 0.000 0.997 80 L CA -0.518 54.055 54.840 -0.444 0.000 0.890 80 L CB 1.176 42.379 42.059 -1.427 0.000 1.179 80 L HN 0.515 nan 8.230 nan 0.000 0.439 81 Q N 4.860 124.519 119.800 -0.235 0.000 2.295 81 Q HA 0.449 4.789 4.340 0.000 0.000 0.259 81 Q C -0.893 174.879 176.000 -0.380 0.000 0.976 81 Q CA 0.249 55.900 55.803 -0.254 0.000 0.923 81 Q CB 1.398 30.053 28.738 -0.138 0.000 1.185 81 Q HN 0.670 nan 8.270 nan 0.000 0.410 82 M N 1.591 120.883 119.600 -0.513 0.000 2.404 82 M HA 0.415 4.895 4.480 0.000 0.000 0.338 82 M C 0.039 176.191 176.300 -0.246 0.000 1.150 82 M CA -0.564 54.328 55.300 -0.680 0.000 1.016 82 M CB 1.956 33.936 32.600 -1.034 0.000 1.672 82 M HN 0.574 nan 8.290 nan 0.000 0.448 83 S N -0.058 115.627 115.700 -0.025 0.000 2.618 83 S HA 0.592 5.063 4.470 0.000 0.000 0.277 83 S C -0.212 174.447 174.600 0.098 0.000 1.138 83 S CA -0.757 57.454 58.200 0.018 0.000 0.844 83 S CB 1.690 64.895 63.200 0.008 0.000 1.127 83 S HN 0.756 nan 8.310 nan 0.000 0.474 84 S N 0.161 115.892 115.700 0.052 0.000 3.559 84 S HA -0.142 4.328 4.470 0.000 0.000 0.369 84 S C 0.224 174.880 174.600 0.093 0.000 0.987 84 S CA 0.415 58.648 58.200 0.056 0.000 1.187 84 S CB -2.038 61.188 63.200 0.043 0.000 0.914 84 S HN 0.671 nan 8.310 nan 0.000 0.480 85 L N 0.869 122.149 121.223 0.096 0.000 2.485 85 L HA 0.204 4.545 4.340 0.000 0.000 0.275 85 L C 1.101 178.030 176.870 0.098 0.000 1.207 85 L CA 0.583 55.500 54.840 0.129 0.000 0.855 85 L CB 0.283 42.390 42.059 0.079 0.000 1.114 85 L HN 0.349 nan 8.230 nan 0.000 0.485 86 R N 1.151 121.719 120.500 0.114 0.000 2.854 86 R HA 0.357 4.698 4.340 0.000 0.000 0.271 86 R C 0.892 177.250 176.300 0.097 0.000 0.996 86 R CA -0.771 55.379 56.100 0.083 0.000 0.961 86 R CB 1.531 31.867 30.300 0.060 0.000 1.182 86 R HN 0.541 nan 8.270 nan 0.000 0.479 87 S N 1.516 117.264 115.700 0.080 0.000 2.374 87 S HA -0.177 4.293 4.470 0.000 0.000 0.227 87 S C 1.334 175.997 174.600 0.104 0.000 1.037 87 S CA 1.697 59.951 58.200 0.091 0.000 1.024 87 S CB -0.155 63.088 63.200 0.072 0.000 0.861 87 S HN 0.688 nan 8.310 nan 0.000 0.456 88 E N 1.541 121.794 120.200 0.089 0.000 2.515 88 E HA -0.104 4.246 4.350 0.000 0.000 0.201 88 E C 0.312 176.984 176.600 0.121 0.000 1.071 88 E CA 0.605 57.058 56.400 0.089 0.000 0.880 88 E CB -0.409 29.328 29.700 0.061 0.000 0.828 88 E HN 0.494 nan 8.360 nan 0.000 0.540 89 D N 1.286 121.785 120.400 0.165 0.000 2.349 89 D HA -0.001 4.640 4.640 0.000 0.000 0.215 89 D C -0.028 176.463 176.300 0.318 0.000 1.016 89 D CA 0.323 54.489 54.000 0.275 0.000 0.870 89 D CB 0.108 41.124 40.800 0.361 0.000 0.917 89 D HN 0.030 nan 8.370 nan 0.000 0.524 90 T N 1.586 116.272 114.554 0.220 0.000 2.871 90 T HA 0.397 4.748 4.350 0.000 0.000 0.296 90 T C 0.282 175.097 174.700 0.191 0.000 0.998 90 T CA 0.175 62.400 62.100 0.208 0.000 1.162 90 T CB 0.797 69.763 68.868 0.163 0.000 0.947 90 T HN 0.197 nan 8.240 nan 0.000 0.536 91 A N 3.746 126.699 122.820 0.222 0.000 2.402 91 A HA 0.597 4.917 4.320 0.000 0.000 0.295 91 A C -1.350 176.304 177.584 0.117 0.000 1.001 91 A CA -0.990 51.105 52.037 0.097 0.000 0.592 91 A CB 0.656 19.618 19.000 -0.063 0.000 1.404 91 A HN 0.671 nan 8.150 nan 0.000 0.493 92 M N 0.936 120.537 119.600 0.003 0.000 2.144 92 M HA 0.683 5.164 4.480 0.000 0.000 0.356 92 M C -1.892 174.335 176.300 -0.121 0.000 1.217 92 M CA -0.138 55.140 55.300 -0.037 0.000 1.087 92 M CB -0.032 32.502 32.600 -0.109 0.000 1.609 92 M HN 0.457 nan 8.290 nan 0.000 0.467 93 Y N 5.257 125.501 120.300 -0.093 0.000 2.335 93 Y HA 0.506 5.057 4.550 0.000 0.000 0.339 93 Y C -1.219 174.736 175.900 0.090 0.000 0.987 93 Y CA -0.154 57.992 58.100 0.077 0.000 1.140 93 Y CB 0.749 39.261 38.460 0.087 0.000 1.173 93 Y HN 0.583 nan 8.280 nan 0.000 0.486 94 Y N 1.536 122.056 120.300 0.367 0.000 2.509 94 Y HA 0.611 5.161 4.550 0.000 0.000 0.341 94 Y C 0.082 175.980 175.900 -0.003 0.000 1.038 94 Y CA -1.422 56.811 58.100 0.221 0.000 1.089 94 Y CB 1.386 39.983 38.460 0.228 0.000 1.241 94 Y HN 0.659 nan 8.280 nan 0.000 0.468 95 c N 0.465 118.981 118.600 -0.140 0.000 2.435 95 c HA 1.033 5.603 4.570 0.000 0.000 0.333 95 c C -0.202 173.607 174.090 -0.468 0.000 1.202 95 c CA -0.866 55.068 56.329 -0.659 0.000 1.830 95 c CB 0.407 42.239 42.510 -1.129 0.000 2.326 95 c HN 1.039 nan 8.230 nan 0.000 0.507 96 A N 2.433 124.914 122.820 -0.564 0.000 2.572 96 A HA 0.859 5.179 4.320 0.000 0.000 0.295 96 A C -0.842 176.533 177.584 -0.349 0.000 1.072 96 A CA -0.629 51.089 52.037 -0.531 0.000 0.691 96 A CB 1.340 19.667 19.000 -1.122 0.000 1.291 96 A HN 1.057 nan 8.150 nan 0.000 0.404 97 R N 1.116 121.463 120.500 -0.255 0.000 2.598 97 R HA 0.695 5.035 4.340 0.000 0.000 0.279 97 R C 0.221 176.442 176.300 -0.132 0.000 0.984 97 R CA -0.061 55.900 56.100 -0.231 0.000 0.999 97 R CB 1.502 31.532 30.300 -0.450 0.000 1.114 97 R HN 1.069 nan 8.270 nan 0.000 0.493 98 A N 2.436 125.232 122.820 -0.039 0.000 2.425 98 A HA -0.038 4.282 4.320 0.000 0.000 0.242 98 A C 0.300 177.922 177.584 0.063 0.000 1.077 98 A CA -0.241 51.829 52.037 0.055 0.000 0.781 98 A CB 0.128 19.227 19.000 0.165 0.000 1.020 98 A HN 0.880 nan 8.150 nan 0.000 0.494 99 Y N 1.187 121.442 120.300 -0.074 0.000 2.184 99 Y HA 0.051 4.601 4.550 0.000 0.000 0.290 99 Y C 0.184 176.193 175.900 0.182 0.000 1.129 99 Y CA 1.652 59.748 58.100 -0.006 0.000 1.144 99 Y CB -0.301 38.160 38.460 0.002 0.000 0.995 99 Y HN 0.723 nan 8.280 nan 0.000 0.513 100 Y N -2.936 117.424 120.300 0.101 0.000 2.565 100 Y HA 0.562 5.112 4.550 0.000 0.000 0.330 100 Y C 0.413 176.374 175.900 0.103 0.000 1.150 100 Y CA -1.572 56.574 58.100 0.077 0.000 1.055 100 Y CB 0.657 39.008 38.460 -0.181 0.000 1.337 100 Y HN 0.323 nan 8.280 nan 0.000 0.457 101 G N 1.926 110.872 108.800 0.244 0.000 2.634 101 G HA2 -0.404 3.556 3.960 0.000 0.000 0.318 101 G HA3 -0.404 3.556 3.960 0.000 0.000 0.318 101 G C -0.286 174.707 174.900 0.155 0.000 1.207 101 G CA 1.274 46.466 45.100 0.154 0.000 0.987 101 G HN 1.488 nan 8.290 nan 0.000 0.547 102 Y N 0.976 121.224 120.300 -0.086 0.000 2.666 102 Y HA 0.600 5.151 4.550 0.000 0.000 0.264 102 Y C 0.169 175.968 175.900 -0.167 0.000 1.054 102 Y CA -0.787 57.258 58.100 -0.092 0.000 1.121 102 Y CB 0.374 38.785 38.460 -0.082 0.000 1.190 102 Y HN 0.421 nan 8.280 nan 0.000 0.587 103 V N 0.957 120.725 119.914 -0.244 0.000 2.370 103 V HA 0.790 4.910 4.120 0.000 0.000 0.283 103 V C 0.537 176.472 176.094 -0.265 0.000 1.023 103 V CA -0.142 61.913 62.300 -0.409 0.000 0.857 103 V CB 0.787 32.104 31.823 -0.843 0.000 0.985 103 V HN 0.622 nan 8.190 nan 0.000 0.443 104 G N 4.448 113.149 108.800 -0.165 0.000 2.814 104 G HA2 -0.130 3.831 3.960 0.000 0.000 0.677 104 G HA3 -0.130 3.831 3.960 0.000 0.000 0.677 104 G C -1.148 173.753 174.900 0.003 0.000 1.429 104 G CA -0.623 44.449 45.100 -0.046 0.000 0.868 104 G HN 0.827 nan 8.290 nan 0.000 0.553 105 L N 0.483 121.751 121.223 0.075 0.000 2.457 105 L HA 0.639 4.980 4.340 0.000 0.000 0.266 105 L C 0.477 177.511 176.870 0.273 0.000 0.979 105 L CA -1.052 53.847 54.840 0.098 0.000 0.857 105 L CB 1.692 43.819 42.059 0.113 0.000 1.213 105 L HN 1.061 nan 8.230 nan 0.000 0.418 106 V N -1.466 118.518 119.914 0.117 0.000 3.074 106 V HA 0.599 4.719 4.120 0.000 0.000 0.314 106 V C 0.282 176.476 176.094 0.167 0.000 1.117 106 V CA -0.603 61.761 62.300 0.107 0.000 1.014 106 V CB 1.743 33.505 31.823 -0.102 0.000 1.057 106 V HN 0.831 nan 8.190 nan 0.000 0.438 107 H N -1.180 117.961 119.070 0.118 0.000 2.770 107 H HA -0.146 4.410 4.556 0.000 0.000 0.309 107 H C -0.731 174.689 175.328 0.154 0.000 1.206 107 H CA 1.174 57.263 56.048 0.068 0.000 1.147 107 H CB -0.993 28.733 29.762 -0.059 0.000 1.422 107 H HN 0.796 nan 8.280 nan 0.000 0.420 108 W N 1.202 122.477 121.300 -0.041 0.000 2.293 108 W HA 0.306 4.966 4.660 0.000 0.000 0.342 108 W C 1.499 178.056 176.519 0.063 0.000 1.274 108 W CA 1.162 58.491 57.345 -0.027 0.000 1.290 108 W CB 0.339 29.709 29.460 -0.150 0.000 1.176 108 W HN 0.388 nan 8.180 nan 0.000 0.570 109 G N 1.625 110.620 108.800 0.324 0.000 2.621 109 G HA2 0.064 4.024 3.960 0.000 0.000 0.271 109 G HA3 0.064 4.024 3.960 0.000 0.000 0.271 109 G C 0.512 175.654 174.900 0.404 0.000 1.236 109 G CA -0.473 44.791 45.100 0.274 0.000 0.958 109 G HN 0.458 nan 8.290 nan 0.000 0.512 110 Q N -0.306 119.654 119.800 0.266 0.000 2.436 110 Q HA 0.144 4.484 4.340 0.000 0.000 0.209 110 Q C 1.413 177.510 176.000 0.162 0.000 0.965 110 Q CA 0.857 56.813 55.803 0.255 0.000 0.910 110 Q CB -0.340 28.478 28.738 0.133 0.000 0.980 110 Q HN 1.178 nan 8.270 nan 0.000 0.491 111 G N 0.462 109.304 108.800 0.071 0.000 2.733 111 G HA2 -0.201 3.759 3.960 0.000 0.000 0.686 111 G HA3 -0.201 3.759 3.960 0.000 0.000 0.686 111 G C -0.708 174.124 174.900 -0.113 0.000 1.373 111 G CA -0.036 44.903 45.100 -0.268 0.000 0.838 111 G HN 0.165 nan 8.290 nan 0.000 0.588 112 T N 0.138 114.667 114.554 -0.042 0.000 2.861 112 T HA 0.573 4.924 4.350 0.000 0.000 0.287 112 T C -0.205 174.507 174.700 0.020 0.000 1.003 112 T CA -0.440 61.663 62.100 0.005 0.000 0.977 112 T CB 1.207 70.102 68.868 0.045 0.000 0.996 112 T HN 1.407 nan 8.240 nan 0.000 0.448 113 L N 6.294 127.517 121.223 -0.001 0.000 2.319 113 L HA 0.648 4.988 4.340 0.000 0.000 0.280 113 L C -0.933 175.952 176.870 0.025 0.000 1.099 113 L CA 0.084 54.938 54.840 0.023 0.000 0.828 113 L CB 0.776 42.826 42.059 -0.014 0.000 1.150 113 L HN 0.447 nan 8.230 nan 0.000 0.442 114 V N 4.400 124.368 119.914 0.090 0.000 2.409 114 V HA 0.517 4.638 4.120 0.000 0.000 0.291 114 V C -0.125 176.019 176.094 0.084 0.000 1.020 114 V CA -0.487 61.833 62.300 0.033 0.000 0.848 114 V CB 1.772 33.553 31.823 -0.069 0.000 0.990 114 V HN 0.842 nan 8.190 nan 0.000 0.430 115 T N 4.356 118.939 114.554 0.048 0.000 2.809 115 T HA 0.492 4.842 4.350 0.000 0.000 0.284 115 T C -0.387 174.376 174.700 0.106 0.000 0.992 115 T CA -0.387 61.763 62.100 0.083 0.000 0.957 115 T CB 1.547 70.436 68.868 0.035 0.000 0.942 115 T HN 0.315 nan 8.240 nan 0.000 0.439 116 V N 3.421 123.415 119.914 0.134 0.000 2.311 116 V HA 0.758 4.878 4.120 0.000 0.000 0.275 116 V C 0.145 176.328 176.094 0.149 0.000 1.022 116 V CA -0.317 62.056 62.300 0.122 0.000 0.830 116 V CB 0.775 32.666 31.823 0.113 0.000 1.012 116 V HN 0.940 nan 8.190 nan 0.000 0.452 117 S N 3.002 118.794 115.700 0.154 0.000 2.578 117 S HA 0.384 4.854 4.470 0.000 0.000 0.272 117 S C 0.494 175.149 174.600 0.093 0.000 1.145 117 S CA -0.153 58.135 58.200 0.145 0.000 0.835 117 S CB 2.223 65.586 63.200 0.272 0.000 1.104 117 S HN 0.479 nan 8.310 nan 0.000 0.458 118 S N 1.194 116.908 115.700 0.024 0.000 2.548 118 S HA 0.390 4.861 4.470 0.000 0.000 0.215 118 S C 0.813 175.384 174.600 -0.048 0.000 0.976 118 S CA 0.320 58.518 58.200 -0.004 0.000 0.908 118 S CB -0.073 63.115 63.200 -0.020 0.000 0.781 118 S HN 0.961 nan 8.310 nan 0.000 0.519 119 A N 2.356 125.095 122.820 -0.136 0.000 2.445 119 A HA 0.358 4.678 4.320 0.000 0.000 0.242 119 A C 0.415 177.946 177.584 -0.088 0.000 1.075 119 A CA -0.010 51.845 52.037 -0.305 0.000 0.777 119 A CB 0.316 18.739 19.000 -0.961 0.000 1.013 119 A HN 0.095 nan 8.150 nan 0.000 0.493 120 K N 0.994 121.363 120.400 -0.052 0.000 2.087 120 K HA 0.340 4.660 4.320 0.000 0.000 0.255 120 K C -0.087 176.646 176.600 0.223 0.000 0.988 120 K CA -0.206 56.131 56.287 0.083 0.000 0.915 120 K CB 0.820 33.347 32.500 0.045 0.000 1.043 120 K HN 0.660 nan 8.250 nan 0.000 0.457 121 T N 1.636 116.334 114.554 0.239 0.000 2.799 121 T HA 0.110 4.460 4.350 0.000 0.000 0.296 121 T C 0.166 175.016 174.700 0.250 0.000 0.947 121 T CA 0.410 62.686 62.100 0.293 0.000 1.141 121 T CB 0.247 69.228 68.868 0.188 0.000 0.891 121 T HN 0.410 nan 8.240 nan 0.000 0.533 122 T N 5.111 119.856 114.554 0.318 0.000 2.916 122 T HA 0.549 4.899 4.350 0.000 0.000 0.298 122 T C -2.723 172.121 174.700 0.240 0.000 1.031 122 T CA -2.165 60.071 62.100 0.226 0.000 0.993 122 T CB 1.317 70.281 68.868 0.159 0.000 1.045 122 T HN 0.171 nan 8.240 nan 0.000 0.454 123 P HA 0.353 nan 4.420 nan 0.000 0.272 123 P C -2.684 174.608 177.300 -0.012 0.000 1.240 123 P CA -1.342 61.805 63.100 0.079 0.000 0.791 123 P CB -0.097 31.651 31.700 0.080 0.000 0.978 124 P HA 0.210 nan 4.420 nan 0.000 0.285 124 P C -0.896 176.340 177.300 -0.106 0.000 1.269 124 P CA -0.382 62.677 63.100 -0.067 0.000 0.844 124 P CB 1.019 32.579 31.700 -0.234 0.000 1.094 125 S N 0.223 115.842 115.700 -0.136 0.000 2.462 125 S HA 0.408 4.879 4.470 0.000 0.000 0.294 125 S C -0.148 174.136 174.600 -0.527 0.000 1.144 125 S CA -0.568 57.430 58.200 -0.338 0.000 1.088 125 S CB 0.729 63.720 63.200 -0.348 0.000 1.009 125 S HN 0.184 nan 8.310 nan 0.000 0.484 126 V N 4.600 124.178 119.914 -0.559 0.000 2.417 126 V HA 0.481 4.601 4.120 0.000 0.000 0.291 126 V C -1.372 174.436 176.094 -0.476 0.000 1.024 126 V CA -0.595 61.452 62.300 -0.421 0.000 0.861 126 V CB 0.622 32.308 31.823 -0.229 0.000 0.985 126 V HN 0.778 nan 8.190 nan 0.000 0.436 127 Y N 4.978 125.289 120.300 0.019 0.000 2.425 127 Y HA 0.596 5.146 4.550 0.001 0.000 0.344 127 Y C -2.498 173.427 175.900 0.042 0.000 0.969 127 Y CA -3.218 54.901 58.100 0.031 0.000 1.052 127 Y CB 1.966 40.448 38.460 0.037 0.000 1.215 127 Y HN 0.444 nan 8.280 nan 0.000 0.451 128 P HA 0.333 nan 4.420 nan 0.000 0.278 128 P C -0.940 176.447 177.300 0.145 0.000 1.238 128 P CA -0.290 62.907 63.100 0.161 0.000 0.794 128 P CB 0.905 32.693 31.700 0.147 0.000 0.955 129 L N 2.054 123.354 121.223 0.127 0.000 2.324 129 L HA 0.665 5.006 4.340 0.000 0.000 0.274 129 L C 0.079 176.965 176.870 0.026 0.000 1.012 129 L CA -0.589 54.301 54.840 0.084 0.000 0.859 129 L CB 1.106 43.222 42.059 0.096 0.000 1.224 129 L HN 0.373 nan 8.230 nan 0.000 0.429 130 A N 4.312 127.151 122.820 0.031 0.000 2.337 130 A HA 0.914 5.234 4.320 0.000 0.000 0.331 130 A C -2.514 175.086 177.584 0.026 0.000 1.137 130 A CA -1.557 50.482 52.037 0.003 0.000 0.807 130 A CB 0.778 19.850 19.000 0.120 0.000 1.250 130 A HN 0.428 nan 8.150 nan 0.000 0.468 131 P HA 0.191 nan 4.420 nan 0.000 0.265 131 P C 0.680 178.033 177.300 0.088 0.000 1.193 131 P CA 0.305 63.440 63.100 0.057 0.000 0.765 131 P CB 0.582 32.340 31.700 0.096 0.000 0.823 132 G N 2.078 110.914 108.800 0.059 0.000 3.263 132 G HA2 0.180 4.140 3.960 0.000 0.000 0.246 132 G HA3 0.180 4.140 3.960 0.000 0.000 0.246 132 G C 0.606 175.542 174.900 0.061 0.000 0.982 132 G CA 0.348 45.481 45.100 0.055 0.000 1.897 132 G HN 0.497 nan 8.290 nan 0.000 0.624 133 S N -0.147 115.604 115.700 0.086 0.000 4.158 133 S HA -0.264 4.206 4.470 0.000 0.000 0.553 133 S C 1.446 176.089 174.600 0.071 0.000 1.866 133 S CA 1.340 59.589 58.200 0.081 0.000 4.249 133 S CB -1.625 61.608 63.200 0.055 0.000 0.211 133 S HN 2.468 nan 8.310 nan 0.000 0.455 134 A N 1.025 123.875 122.820 0.049 0.000 1.581 134 A HA 0.169 4.489 4.320 0.000 0.000 0.205 134 A C 1.571 179.182 177.584 0.044 0.000 1.265 134 A CA 1.505 53.566 52.037 0.041 0.000 0.666 134 A CB -1.719 17.304 19.000 0.038 0.000 1.155 134 A HN 2.380 nan 8.150 nan 0.000 0.200 135 A N 1.638 124.479 122.820 0.035 0.000 2.039 135 A HA -0.288 4.032 4.320 0.000 0.000 0.228 135 A C 1.945 179.552 177.584 0.038 0.000 1.379 135 A CA 3.045 55.101 52.037 0.032 0.000 0.704 135 A CB -0.419 18.594 19.000 0.022 0.000 0.831 135 A HN 2.136 nan 8.150 nan 0.000 0.514 136 Q N -4.737 115.086 119.800 0.039 0.000 2.363 136 Q HA -0.303 4.037 4.340 0.000 0.000 0.217 136 Q C 0.974 176.992 176.000 0.031 0.000 2.793 136 Q CA 2.900 58.728 55.803 0.042 0.000 0.495 136 Q CB -2.099 26.676 28.738 0.061 0.000 0.969 136 Q HN 1.269 nan 8.270 nan 0.000 0.452 137 T N 0.394 114.967 114.554 0.031 0.000 7.366 137 T HA -0.195 4.155 4.350 0.000 0.000 0.298 137 T C 0.097 174.810 174.700 0.022 0.000 2.046 137 T CA 1.402 63.516 62.100 0.023 0.000 3.126 137 T CB -1.123 67.755 68.868 0.018 0.000 2.130 137 T HN 0.386 nan 8.240 nan 0.000 1.215 138 N N 0.348 119.064 118.700 0.027 0.000 2.508 138 N HA 0.400 5.140 4.740 0.000 0.000 0.285 138 N C 1.178 176.703 175.510 0.025 0.000 1.144 138 N CA 0.220 53.284 53.050 0.023 0.000 0.978 138 N CB 1.595 40.096 38.487 0.023 0.000 1.180 138 N HN 0.129 nan 8.380 nan 0.000 0.484 139 S N 0.847 116.558 115.700 0.018 0.000 2.382 139 S HA -0.002 4.468 4.470 0.000 0.000 0.228 139 S C 0.643 175.255 174.600 0.019 0.000 1.027 139 S CA 1.075 59.285 58.200 0.017 0.000 0.991 139 S CB 0.082 63.288 63.200 0.011 0.000 0.823 139 S HN 0.441 nan 8.310 nan 0.000 0.469 140 M N 1.071 120.680 119.600 0.015 0.000 2.602 140 M HA 0.572 5.053 4.480 0.000 0.000 0.312 140 M C -0.799 175.508 176.300 0.011 0.000 1.181 140 M CA -0.737 54.567 55.300 0.008 0.000 0.910 140 M CB 1.354 33.949 32.600 -0.008 0.000 1.723 140 M HN -0.035 nan 8.290 nan 0.000 0.459 141 V N 1.328 121.241 119.914 -0.002 0.000 2.656 141 V HA 0.683 4.804 4.120 0.000 0.000 0.307 141 V C -0.886 175.144 176.094 -0.107 0.000 1.051 141 V CA -0.129 62.161 62.300 -0.017 0.000 0.893 141 V CB 2.312 34.169 31.823 0.057 0.000 0.999 141 V HN 0.950 nan 8.190 nan 0.000 0.426 142 T N 8.112 122.593 114.554 -0.122 0.000 2.771 142 T HA 0.655 5.005 4.350 0.000 0.000 0.281 142 T C -0.355 174.201 174.700 -0.241 0.000 0.982 142 T CA -0.177 61.824 62.100 -0.165 0.000 0.978 142 T CB 0.920 69.741 68.868 -0.078 0.000 0.930 142 T HN 0.547 nan 8.240 nan 0.000 0.447 143 L N 1.646 122.664 121.223 -0.342 0.000 2.260 143 L HA 0.999 5.339 4.340 0.000 0.000 0.265 143 L C 0.619 177.373 176.870 -0.193 0.000 1.015 143 L CA -1.066 53.561 54.840 -0.355 0.000 0.826 143 L CB 2.048 43.769 42.059 -0.564 0.000 1.373 143 L HN 0.824 nan 8.230 nan 0.000 0.450 144 G N -0.967 107.865 108.800 0.054 0.000 2.451 144 G HA2 0.493 4.453 3.960 0.000 0.000 0.292 144 G HA3 0.493 4.453 3.960 0.000 0.000 0.292 144 G C -2.354 172.799 174.900 0.421 0.000 1.427 144 G CA -0.355 44.950 45.100 0.341 0.000 0.792 144 G HN 0.580 nan 8.290 nan 0.000 0.498 145 c N -0.225 118.598 118.600 0.372 0.000 2.535 145 c HA 0.669 5.240 4.570 0.000 0.000 0.319 145 c C -0.546 173.639 174.090 0.159 0.000 1.171 145 c CA -0.595 55.838 56.329 0.174 0.000 1.394 145 c CB 0.800 43.288 42.510 -0.037 0.000 1.990 145 c HN 0.813 nan 8.230 nan 0.000 0.466 146 L N 5.033 126.350 121.223 0.156 0.000 2.262 146 L HA 0.659 4.999 4.340 0.000 0.000 0.288 146 L C -0.563 176.375 176.870 0.114 0.000 1.035 146 L CA 0.215 55.158 54.840 0.172 0.000 0.820 146 L CB 0.995 43.193 42.059 0.232 0.000 1.204 146 L HN 0.507 nan 8.230 nan 0.000 0.424 147 V N 5.971 125.944 119.914 0.099 0.000 2.318 147 V HA 0.435 4.556 4.120 0.000 0.000 0.271 147 V C 0.164 176.364 176.094 0.176 0.000 1.030 147 V CA -0.586 61.745 62.300 0.051 0.000 0.844 147 V CB 0.851 32.676 31.823 0.004 0.000 1.015 147 V HN 0.739 nan 8.190 nan 0.000 0.460 148 K N 3.046 123.520 120.400 0.123 0.000 2.267 148 K HA 0.650 4.970 4.320 0.000 0.000 0.246 148 K C 0.743 177.438 176.600 0.157 0.000 0.954 148 K CA -0.012 56.378 56.287 0.172 0.000 0.824 148 K CB 1.745 34.370 32.500 0.208 0.000 1.167 148 K HN 0.875 nan 8.250 nan 0.000 0.431 149 G N 2.891 111.755 108.800 0.106 0.000 2.350 149 G HA2 -0.270 3.690 3.960 0.000 0.000 0.298 149 G HA3 -0.270 3.690 3.960 0.000 0.000 0.298 149 G C -0.718 174.242 174.900 0.100 0.000 1.037 149 G CA 1.173 46.309 45.100 0.060 0.000 1.074 149 G HN 0.589 nan 8.290 nan 0.000 0.511 150 Y N -2.249 118.085 120.300 0.056 0.000 2.650 150 Y HA 0.900 5.451 4.550 0.001 0.000 0.331 150 Y C -0.435 175.634 175.900 0.283 0.000 1.082 150 Y CA -3.141 54.963 58.100 0.007 0.000 1.171 150 Y CB 1.470 39.721 38.460 -0.349 0.000 1.326 150 Y HN 0.463 nan 8.280 nan 0.000 0.513 151 F N 2.016 122.147 119.950 0.302 0.000 2.680 151 F HA 0.548 5.076 4.527 0.001 0.000 0.315 151 F C -3.041 173.028 175.800 0.447 0.000 1.099 151 F CA -1.723 56.492 58.000 0.359 0.000 1.033 151 F CB 2.144 41.237 39.000 0.155 0.000 1.285 151 F HN 0.474 nan 8.300 nan 0.000 0.457 152 P HA 0.273 nan 4.420 nan 0.000 0.325 152 P C -0.952 176.293 177.300 -0.091 0.000 1.298 152 P CA -0.250 62.322 63.100 -0.880 0.000 0.771 152 P CB 1.205 32.319 31.700 -0.978 0.000 1.389 153 E N 0.202 120.246 120.200 -0.260 0.000 2.408 153 E HA 0.207 4.557 4.350 0.000 0.000 0.259 153 E C -1.740 174.818 176.600 -0.070 0.000 1.110 153 E CA -0.771 55.525 56.400 -0.173 0.000 0.929 153 E CB -0.213 29.273 29.700 -0.356 0.000 0.971 153 E HN 0.440 nan 8.360 nan 0.000 0.438 154 P HA 0.433 nan 4.420 nan 0.000 0.295 154 P C -1.082 176.220 177.300 0.004 0.000 1.303 154 P CA -0.659 62.433 63.100 -0.014 0.000 0.907 154 P CB 1.657 33.329 31.700 -0.048 0.000 1.322 155 V N -0.035 119.829 119.914 -0.084 0.000 2.709 155 V HA 0.471 4.591 4.120 0.000 0.000 0.308 155 V C 0.159 176.177 176.094 -0.127 0.000 1.062 155 V CA -0.356 61.822 62.300 -0.204 0.000 0.901 155 V CB 2.019 33.502 31.823 -0.567 0.000 1.003 155 V HN 0.874 nan 8.190 nan 0.000 0.425 156 T N 1.859 116.343 114.554 -0.118 0.000 2.918 156 T HA 0.859 5.210 4.350 0.000 0.000 0.286 156 T C -0.897 173.730 174.700 -0.121 0.000 1.026 156 T CA -0.727 61.318 62.100 -0.091 0.000 1.031 156 T CB 1.848 70.672 68.868 -0.073 0.000 1.046 156 T HN 0.388 nan 8.240 nan 0.000 0.479 157 V N 2.698 122.546 119.914 -0.110 0.000 2.623 157 V HA 0.735 4.855 4.120 0.000 0.000 0.304 157 V C 0.169 176.165 176.094 -0.163 0.000 1.054 157 V CA -0.672 61.521 62.300 -0.178 0.000 0.882 157 V CB 1.852 33.579 31.823 -0.160 0.000 1.002 157 V HN 1.366 nan 8.190 nan 0.000 0.424 158 T N 0.068 114.472 114.554 -0.250 0.000 2.901 158 T HA 0.770 5.120 4.350 0.000 0.000 0.293 158 T C -1.521 172.999 174.700 -0.299 0.000 1.084 158 T CA -0.716 61.301 62.100 -0.138 0.000 1.008 158 T CB 2.040 70.872 68.868 -0.060 0.000 1.170 158 T HN 0.439 nan 8.240 nan 0.000 0.509 159 W N 0.591 121.873 121.300 -0.030 0.000 2.656 159 W HA 0.571 5.231 4.660 0.000 0.000 0.327 159 W C 0.393 176.903 176.519 -0.015 0.000 1.041 159 W CA -0.474 56.856 57.345 -0.025 0.000 1.229 159 W CB 0.742 30.181 29.460 -0.035 0.000 1.397 159 W HN 0.980 nan 8.180 nan 0.000 0.479 160 N N 2.681 121.499 118.700 0.197 0.000 2.714 160 N HA -0.272 4.468 4.740 0.000 0.000 0.252 160 N C 0.179 175.735 175.510 0.076 0.000 1.014 160 N CA 0.841 53.967 53.050 0.126 0.000 0.735 160 N CB -0.793 37.779 38.487 0.142 0.000 0.924 160 N HN 0.572 nan 8.380 nan 0.000 0.540 161 S N -2.681 113.042 115.700 0.038 0.000 3.445 161 S HA -0.233 4.237 4.470 0.000 0.000 0.319 161 S C 1.381 175.997 174.600 0.027 0.000 1.209 161 S CA 1.733 59.942 58.200 0.015 0.000 0.934 161 S CB -1.539 61.668 63.200 0.012 0.000 0.999 161 S HN 1.241 nan 8.310 nan 0.000 0.582 162 G N -0.819 108.014 108.800 0.054 0.000 2.238 162 G HA2 -0.298 3.663 3.960 0.000 0.000 0.217 162 G HA3 -0.298 3.663 3.960 0.000 0.000 0.217 162 G C 0.854 175.787 174.900 0.055 0.000 0.996 162 G CA 0.600 45.732 45.100 0.052 0.000 0.632 162 G HN 0.775 nan 8.290 nan 0.000 0.503 163 S N -0.146 115.590 115.700 0.060 0.000 2.400 163 S HA 0.057 4.527 4.470 0.000 0.000 0.232 163 S C 1.148 175.776 174.600 0.046 0.000 1.025 163 S CA 0.868 59.098 58.200 0.049 0.000 0.993 163 S CB -0.114 63.117 63.200 0.052 0.000 0.808 163 S HN 0.473 nan 8.310 nan 0.000 0.478 164 L N 1.717 122.984 121.223 0.074 0.000 2.288 164 L HA 0.280 4.620 4.340 0.000 0.000 0.283 164 L C 0.616 177.498 176.870 0.020 0.000 1.072 164 L CA -0.381 54.479 54.840 0.033 0.000 0.862 164 L CB 1.157 43.231 42.059 0.026 0.000 1.245 164 L HN 0.126 nan 8.230 nan 0.000 0.432 165 S N -0.135 115.557 115.700 -0.012 0.000 2.444 165 S HA 0.053 4.523 4.470 0.000 0.000 0.223 165 S C 0.939 175.491 174.600 -0.080 0.000 1.054 165 S CA -0.095 58.089 58.200 -0.025 0.000 0.947 165 S CB 0.338 63.527 63.200 -0.018 0.000 0.850 165 S HN 0.568 nan 8.310 nan 0.000 0.527 166 S N 0.494 116.143 115.700 -0.086 0.000 2.579 166 S HA 0.431 4.902 4.470 0.000 0.000 0.275 166 S C 1.258 175.748 174.600 -0.182 0.000 1.345 166 S CA 0.400 58.530 58.200 -0.116 0.000 1.031 166 S CB 0.446 63.597 63.200 -0.082 0.000 0.892 166 S HN 0.778 nan 8.310 nan 0.000 0.529 167 G N 0.440 109.104 108.800 -0.227 0.000 2.179 167 G HA2 -0.219 3.741 3.960 0.000 0.000 0.257 167 G HA3 -0.219 3.741 3.960 0.000 0.000 0.257 167 G C -0.070 174.559 174.900 -0.451 0.000 1.010 167 G CA 0.205 45.125 45.100 -0.300 0.000 0.736 167 G HN 0.668 nan 8.290 nan 0.000 0.513 168 V N 1.664 121.286 119.914 -0.486 0.000 2.435 168 V HA 0.628 4.749 4.120 0.000 0.000 0.290 168 V C -0.157 175.596 176.094 -0.569 0.000 1.030 168 V CA -0.927 61.114 62.300 -0.431 0.000 0.881 168 V CB 1.725 33.436 31.823 -0.186 0.000 0.983 168 V HN 0.367 nan 8.190 nan 0.000 0.445 169 H N 2.090 121.065 119.070 -0.159 0.000 2.906 169 H HA 0.410 4.966 4.556 0.001 0.000 0.324 169 H C -0.653 174.412 175.328 -0.439 0.000 0.973 169 H CA -0.434 55.402 56.048 -0.352 0.000 1.321 169 H CB 2.021 31.514 29.762 -0.448 0.000 1.535 169 H HN 0.526 nan 8.280 nan 0.000 0.518 170 T N 5.014 119.409 114.554 -0.264 0.000 2.788 170 T HA 0.311 4.661 4.350 0.000 0.000 0.296 170 T C 0.241 174.794 174.700 -0.245 0.000 1.009 170 T CA -0.527 61.487 62.100 -0.143 0.000 0.949 170 T CB 0.025 68.894 68.868 0.001 0.000 0.946 170 T HN 0.160 nan 8.240 nan 0.000 0.453 171 F N 3.684 123.702 119.950 0.113 0.000 2.418 171 F HA 0.391 4.918 4.527 0.001 0.000 0.341 171 F C -1.718 174.130 175.800 0.079 0.000 1.120 171 F CA -2.434 55.618 58.000 0.086 0.000 1.232 171 F CB -0.076 38.972 39.000 0.080 0.000 1.175 171 F HN 0.318 nan 8.300 nan 0.000 0.569 172 P HA 0.189 nan 4.420 nan 0.000 0.271 172 P C -0.837 176.568 177.300 0.175 0.000 1.216 172 P CA -0.272 62.922 63.100 0.155 0.000 0.776 172 P CB 0.578 32.353 31.700 0.125 0.000 0.881 173 A N 2.935 125.841 122.820 0.144 0.000 2.425 173 A HA 0.358 4.678 4.320 0.000 0.000 0.242 173 A C -0.162 177.546 177.584 0.207 0.000 1.077 173 A CA 0.012 52.156 52.037 0.178 0.000 0.781 173 A CB 0.065 19.138 19.000 0.122 0.000 1.020 173 A HN 0.389 nan 8.150 nan 0.000 0.494 174 V N 2.305 122.357 119.914 0.231 0.000 2.604 174 V HA 0.359 4.479 4.120 0.000 0.000 0.305 174 V C -0.547 175.661 176.094 0.190 0.000 1.043 174 V CA -0.581 61.834 62.300 0.192 0.000 0.888 174 V CB 1.526 33.411 31.823 0.105 0.000 0.995 174 V HN 0.794 nan 8.190 nan 0.000 0.429 175 L N 5.623 126.909 121.223 0.105 0.000 2.261 175 L HA 0.521 4.861 4.340 0.000 0.000 0.289 175 L C 0.004 176.795 176.870 -0.132 0.000 1.059 175 L CA 0.301 55.026 54.840 -0.191 0.000 0.816 175 L CB 0.954 42.840 42.059 -0.288 0.000 1.191 175 L HN 0.854 nan 8.230 nan 0.000 0.431 176 Q N 2.966 122.677 119.800 -0.149 0.000 2.309 176 Q HA 0.478 4.819 4.340 0.000 0.000 0.270 176 Q C 0.094 176.021 176.000 -0.122 0.000 1.023 176 Q CA -0.333 55.411 55.803 -0.098 0.000 0.758 176 Q CB 1.364 30.070 28.738 -0.052 0.000 1.247 176 Q HN 0.629 nan 8.270 nan 0.000 0.455 177 S N 2.727 118.359 115.700 -0.113 0.000 3.749 177 S HA -0.199 4.272 4.470 0.000 0.000 0.348 177 S C 0.012 174.508 174.600 -0.174 0.000 1.045 177 S CA 1.141 59.271 58.200 -0.117 0.000 1.051 177 S CB -1.482 61.666 63.200 -0.087 0.000 0.898 177 S HN 1.092 nan 8.310 nan 0.000 0.472 178 D N -0.787 119.478 120.400 -0.226 0.000 2.837 178 D HA -0.176 4.465 4.640 0.000 0.000 0.230 178 D C -0.385 175.683 176.300 -0.387 0.000 1.152 178 D CA 1.835 55.630 54.000 -0.342 0.000 0.736 178 D CB -1.045 39.539 40.800 -0.359 0.000 1.084 178 D HN 0.773 nan 8.370 nan 0.000 0.429 179 L N 0.160 121.196 121.223 -0.312 0.000 2.431 179 L HA 0.442 4.782 4.340 0.000 0.000 0.266 179 L C -0.381 176.292 176.870 -0.328 0.000 0.978 179 L CA -1.035 53.666 54.840 -0.231 0.000 0.822 179 L CB 1.545 43.527 42.059 -0.128 0.000 1.310 179 L HN -0.175 nan 8.230 nan 0.000 0.409 180 Y N 0.821 120.952 120.300 -0.281 0.000 2.320 180 Y HA 0.569 5.119 4.550 0.001 0.000 0.324 180 Y C 0.378 175.994 175.900 -0.473 0.000 1.190 180 Y CA -0.310 57.498 58.100 -0.486 0.000 1.215 180 Y CB 2.086 39.981 38.460 -0.942 0.000 1.221 180 Y HN 0.368 nan 8.280 nan 0.000 0.486 181 T N 4.946 119.513 114.554 0.022 0.000 2.993 181 T HA 0.677 5.027 4.350 0.000 0.000 0.312 181 T C -1.183 173.639 174.700 0.204 0.000 1.115 181 T CA -0.783 61.398 62.100 0.135 0.000 1.027 181 T CB 0.901 69.828 68.868 0.098 0.000 1.116 181 T HN 0.629 nan 8.240 nan 0.000 0.464 182 L N -0.597 120.782 121.223 0.260 0.000 2.510 182 L HA 1.021 5.361 4.340 0.000 0.000 0.252 182 L C -1.160 175.844 176.870 0.223 0.000 1.091 182 L CA -0.903 54.081 54.840 0.240 0.000 0.888 182 L CB 2.057 44.274 42.059 0.263 0.000 1.507 182 L HN 0.573 nan 8.230 nan 0.000 0.407 183 S N -0.367 115.497 115.700 0.275 0.000 2.651 183 S HA 0.771 5.241 4.470 0.000 0.000 0.279 183 S C -1.274 173.587 174.600 0.434 0.000 1.148 183 S CA -0.560 57.820 58.200 0.299 0.000 0.837 183 S CB 1.965 65.307 63.200 0.237 0.000 1.138 183 S HN 0.793 nan 8.310 nan 0.000 0.478 184 S N 1.208 117.150 115.700 0.404 0.000 2.572 184 S HA 0.718 5.188 4.470 0.000 0.000 0.274 184 S C -1.154 173.743 174.600 0.495 0.000 1.150 184 S CA -0.512 57.947 58.200 0.431 0.000 0.944 184 S CB 1.027 64.459 63.200 0.387 0.000 1.071 184 S HN 0.872 nan 8.310 nan 0.000 0.479 185 S N 2.683 118.601 115.700 0.363 0.000 2.566 185 S HA 0.890 5.360 4.470 0.000 0.000 0.298 185 S C -0.898 173.594 174.600 -0.180 0.000 1.083 185 S CA -0.735 57.558 58.200 0.155 0.000 0.978 185 S CB 1.641 64.980 63.200 0.232 0.000 1.073 185 S HN 1.028 nan 8.310 nan 0.000 0.491 186 V N 1.243 120.844 119.914 -0.521 0.000 2.925 186 V HA 0.765 4.885 4.120 0.000 0.000 0.311 186 V C -1.213 174.596 176.094 -0.475 0.000 1.104 186 V CA -0.180 61.684 62.300 -0.726 0.000 0.954 186 V CB 2.437 33.364 31.823 -1.493 0.000 1.022 186 V HN 1.143 nan 8.190 nan 0.000 0.427 187 T N 5.540 119.888 114.554 -0.344 0.000 2.809 187 T HA 0.666 5.016 4.350 0.000 0.000 0.284 187 T C -0.621 173.968 174.700 -0.185 0.000 0.992 187 T CA -0.294 61.675 62.100 -0.219 0.000 0.957 187 T CB 1.234 70.027 68.868 -0.124 0.000 0.942 187 T HN 1.083 nan 8.240 nan 0.000 0.439 188 V N 1.408 121.233 119.914 -0.148 0.000 3.074 188 V HA 0.870 4.991 4.120 0.000 0.000 0.314 188 V C -2.844 173.237 176.094 -0.022 0.000 1.117 188 V CA -3.243 59.008 62.300 -0.082 0.000 1.014 188 V CB 2.014 33.799 31.823 -0.063 0.000 1.057 188 V HN 0.525 nan 8.190 nan 0.000 0.438 189 P HA 0.141 nan 4.420 nan 0.000 0.271 189 P C 0.912 178.250 177.300 0.064 0.000 1.218 189 P CA 0.469 63.584 63.100 0.025 0.000 0.780 189 P CB 1.356 33.068 31.700 0.019 0.000 0.901 190 S N 1.093 116.835 115.700 0.068 0.000 2.440 190 S HA -0.162 4.309 4.470 0.000 0.000 0.238 190 S C 1.628 176.279 174.600 0.086 0.000 1.010 190 S CA 1.455 59.716 58.200 0.101 0.000 0.972 190 S CB -1.359 61.886 63.200 0.075 0.000 0.774 190 S HN 0.610 nan 8.310 nan 0.000 0.501 191 S N -0.202 115.533 115.700 0.057 0.000 2.603 191 S HA 0.123 4.594 4.470 0.000 0.000 0.220 191 S C 1.317 175.947 174.600 0.049 0.000 0.967 191 S CA 0.445 58.668 58.200 0.039 0.000 0.920 191 S CB -0.428 62.787 63.200 0.024 0.000 0.773 191 S HN 0.493 nan 8.310 nan 0.000 0.529 192 T N 0.180 114.785 114.554 0.085 0.000 3.033 192 T HA 0.218 4.569 4.350 0.000 0.000 0.248 192 T C -0.359 174.447 174.700 0.177 0.000 1.040 192 T CA 0.172 62.334 62.100 0.105 0.000 1.133 192 T CB 0.022 68.947 68.868 0.095 0.000 0.895 192 T HN 0.673 nan 8.240 nan 0.000 0.465 193 W N 2.985 124.282 121.300 -0.005 0.000 2.819 193 W HA 0.459 5.119 4.660 0.000 0.000 0.337 193 W C -2.379 174.144 176.519 0.005 0.000 1.077 193 W CA -2.179 55.168 57.345 0.004 0.000 1.226 193 W CB 1.662 31.122 29.460 -0.000 0.000 1.419 193 W HN -0.218 nan 8.180 nan 0.000 0.502 194 P HA -0.040 nan 4.420 nan 0.000 0.253 194 P C 1.090 178.126 177.300 -0.440 0.000 1.260 194 P CA 0.912 63.299 63.100 -1.188 0.000 0.800 194 P CB 0.212 31.067 31.700 -1.408 0.000 1.162 195 S N -0.986 114.584 115.700 -0.217 0.000 2.370 195 S HA -0.100 4.370 4.470 0.000 0.000 0.226 195 S C 0.991 175.559 174.600 -0.053 0.000 1.033 195 S CA 0.820 58.955 58.200 -0.108 0.000 1.011 195 S CB -0.527 62.641 63.200 -0.054 0.000 0.852 195 S HN 0.129 nan 8.310 nan 0.000 0.457 196 E N 1.590 121.790 120.200 0.000 0.000 2.243 196 E HA 0.412 4.762 4.350 0.000 0.000 0.260 196 E C -0.312 176.354 176.600 0.111 0.000 0.985 196 E CA -0.352 56.080 56.400 0.053 0.000 0.858 196 E CB 1.306 31.052 29.700 0.077 0.000 1.210 196 E HN 0.469 nan 8.360 nan 0.000 0.411 197 T N -2.109 112.518 114.554 0.123 0.000 2.806 197 T HA 0.483 4.834 4.350 0.000 0.000 0.290 197 T C -0.028 174.809 174.700 0.228 0.000 0.966 197 T CA -0.709 61.496 62.100 0.175 0.000 1.060 197 T CB 0.542 69.482 68.868 0.120 0.000 0.927 197 T HN 0.090 nan 8.240 nan 0.000 0.485 198 V N 3.928 124.032 119.914 0.316 0.000 2.407 198 V HA 0.555 4.675 4.120 0.000 0.000 0.291 198 V C -0.049 176.231 176.094 0.309 0.000 1.018 198 V CA -0.623 61.858 62.300 0.301 0.000 0.842 198 V CB 1.737 33.706 31.823 0.245 0.000 0.996 198 V HN 1.171 nan 8.190 nan 0.000 0.426 199 T N 3.592 118.315 114.554 0.281 0.000 2.881 199 T HA 0.376 4.727 4.350 0.000 0.000 0.290 199 T C -0.239 174.450 174.700 -0.018 0.000 1.000 199 T CA -0.457 61.729 62.100 0.143 0.000 0.978 199 T CB 1.339 70.247 68.868 0.066 0.000 0.997 199 T HN 0.931 nan 8.240 nan 0.000 0.443 200 c N 2.924 121.290 118.600 -0.390 0.000 2.388 200 c HA 0.719 5.289 4.570 0.000 0.000 0.362 200 c C -0.030 173.751 174.090 -0.515 0.000 1.266 200 c CA -1.077 54.648 56.329 -1.006 0.000 2.028 200 c CB -1.067 40.494 42.510 -1.581 0.000 2.440 200 c HN 0.894 nan 8.230 nan 0.000 0.547 201 N N 2.029 120.455 118.700 -0.458 0.000 2.476 201 N HA 0.555 5.295 4.740 0.000 0.000 0.257 201 N C -0.976 174.376 175.510 -0.263 0.000 0.970 201 N CA -0.491 52.400 53.050 -0.266 0.000 0.938 201 N CB 1.742 40.127 38.487 -0.171 0.000 1.144 201 N HN 0.647 nan 8.380 nan 0.000 0.500 202 V N 1.180 120.961 119.914 -0.221 0.000 2.427 202 V HA 0.804 4.924 4.120 0.000 0.000 0.286 202 V C 0.037 176.042 176.094 -0.147 0.000 1.034 202 V CA -0.754 61.425 62.300 -0.200 0.000 0.893 202 V CB 1.136 32.834 31.823 -0.209 0.000 0.982 202 V HN 0.763 nan 8.190 nan 0.000 0.452 203 A N 2.996 125.736 122.820 -0.135 0.000 2.371 203 A HA 0.722 5.042 4.320 0.000 0.000 0.311 203 A C -0.576 176.971 177.584 -0.060 0.000 1.068 203 A CA -0.475 51.509 52.037 -0.089 0.000 0.744 203 A CB 0.999 19.951 19.000 -0.081 0.000 1.239 203 A HN 1.002 nan 8.150 nan 0.000 0.435 204 H N 4.852 123.826 119.070 -0.160 0.000 2.429 204 H HA 0.220 4.776 4.556 0.000 0.000 0.231 204 H C -2.070 173.201 175.328 -0.096 0.000 1.416 204 H CA -1.683 54.265 56.048 -0.166 0.000 1.443 204 H CB 1.426 31.076 29.762 -0.186 0.000 1.591 204 H HN 0.511 nan 8.280 nan 0.000 0.507 205 P HA -0.249 nan 4.420 nan 0.000 0.218 205 P C 1.430 178.570 177.300 -0.266 0.000 1.152 205 P CA 1.782 64.768 63.100 -0.190 0.000 0.857 205 P CB 0.202 31.819 31.700 -0.138 0.000 0.787 206 A N 0.699 123.231 122.820 -0.480 0.000 1.948 206 A HA -0.172 4.149 4.320 0.000 0.000 0.220 206 A C 2.221 179.647 177.584 -0.264 0.000 1.177 206 A CA 2.531 54.327 52.037 -0.401 0.000 0.636 206 A CB -1.325 17.369 19.000 -0.509 0.000 0.815 206 A HN 0.457 nan 8.150 nan 0.000 0.449 207 S N -2.398 113.130 115.700 -0.287 0.000 2.568 207 S HA 0.330 4.800 4.470 0.000 0.000 0.232 207 S C 0.514 175.106 174.600 -0.012 0.000 0.975 207 S CA 0.714 58.905 58.200 -0.015 0.000 0.949 207 S CB -0.218 63.112 63.200 0.217 0.000 0.829 207 S HN 0.767 nan 8.310 nan 0.000 0.479 208 S N 0.797 116.457 115.700 -0.067 0.000 3.587 208 S HA -0.139 4.331 4.470 0.000 0.000 0.337 208 S C 0.210 174.799 174.600 -0.018 0.000 1.119 208 S CA 1.050 59.224 58.200 -0.042 0.000 0.976 208 S CB -2.323 60.861 63.200 -0.027 0.000 0.922 208 S HN 0.778 nan 8.310 nan 0.000 0.503 209 T N 2.207 116.761 114.554 -0.000 0.000 2.845 209 T HA 0.508 4.858 4.350 0.000 0.000 0.288 209 T C 0.149 174.837 174.700 -0.019 0.000 0.980 209 T CA -0.268 61.839 62.100 0.011 0.000 1.071 209 T CB 1.064 69.965 68.868 0.055 0.000 0.941 209 T HN 0.216 nan 8.240 nan 0.000 0.487 210 K N 2.552 122.932 120.400 -0.033 0.000 2.740 210 K HA 0.492 4.812 4.320 0.000 0.000 0.246 210 K C -1.490 175.077 176.600 -0.056 0.000 1.021 210 K CA -0.457 55.800 56.287 -0.050 0.000 1.021 210 K CB 1.657 34.131 32.500 -0.043 0.000 1.233 210 K HN 0.295 nan 8.250 nan 0.000 0.497 211 V N 1.658 121.525 119.914 -0.077 0.000 2.715 211 V HA 0.400 4.520 4.120 0.000 0.000 0.310 211 V C -0.622 175.412 176.094 -0.101 0.000 1.054 211 V CA -0.860 61.391 62.300 -0.081 0.000 0.928 211 V CB 2.138 33.908 31.823 -0.089 0.000 1.007 211 V HN 0.566 nan 8.190 nan 0.000 0.437 212 D N 2.708 123.060 120.400 -0.080 0.000 2.256 212 D HA 0.616 5.257 4.640 0.000 0.000 0.246 212 D C -0.565 175.694 176.300 -0.068 0.000 1.042 212 D CA -0.539 53.411 54.000 -0.083 0.000 0.841 212 D CB 2.118 42.889 40.800 -0.050 0.000 1.223 212 D HN 0.416 nan 8.370 nan 0.000 0.470 213 K N 1.470 121.820 120.400 -0.083 0.000 2.613 213 K HA 0.237 4.557 4.320 0.000 0.000 0.248 213 K C -0.975 175.630 176.600 0.008 0.000 0.959 213 K CA -0.715 55.548 56.287 -0.039 0.000 0.855 213 K CB 1.106 33.569 32.500 -0.061 0.000 1.143 213 K HN 0.186 nan 8.250 nan 0.000 0.437 214 K N 5.447 125.884 120.400 0.061 0.000 2.276 214 K HA 0.259 4.579 4.320 0.000 0.000 0.283 214 K C -0.389 176.316 176.600 0.175 0.000 1.044 214 K CA -0.577 55.784 56.287 0.124 0.000 0.944 214 K CB 0.537 33.108 32.500 0.118 0.000 1.012 214 K HN 0.534 nan 8.250 nan 0.000 0.472 215 I N 6.467 127.186 120.570 0.249 0.000 2.301 215 I HA 0.085 4.256 4.170 0.000 0.000 0.292 215 I C 0.176 176.588 176.117 0.491 0.000 1.046 215 I CA -0.513 60.955 61.300 0.278 0.000 1.282 215 I CB 0.443 38.525 38.000 0.138 0.000 1.409 215 I HN 0.381 nan 8.210 nan 0.000 0.484 216 V N 6.657 126.806 119.914 0.392 0.000 2.667 216 V HA 0.719 4.840 4.120 0.000 0.000 0.308 216 V C -2.328 174.032 176.094 0.444 0.000 1.048 216 V CA -1.886 60.638 62.300 0.374 0.000 0.928 216 V CB 1.478 33.412 31.823 0.185 0.000 1.004 216 V HN 0.558 nan 8.190 nan 0.000 0.444 217 P HA 0.260 nan 4.420 nan 0.000 0.272 217 P C -0.785 176.626 177.300 0.186 0.000 1.230 217 P CA -0.381 62.915 63.100 0.326 0.000 0.788 217 P CB 0.638 32.333 31.700 -0.009 0.000 0.949 218 R N 1.738 122.341 120.500 0.172 0.000 2.248 218 R HA 0.183 4.523 4.340 0.000 0.000 0.337 218 R C 0.030 176.372 176.300 0.070 0.000 1.106 218 R CA -0.439 55.725 56.100 0.106 0.000 0.959 218 R CB -0.077 30.280 30.300 0.095 0.000 1.075 218 R HN 0.459 nan 8.270 nan 0.000 0.480 219 D N 1.494 121.923 120.400 0.049 0.000 2.506 219 D HA -0.082 4.559 4.640 0.000 0.000 0.234 219 D C 0.121 176.436 176.300 0.026 0.000 1.143 219 D CA 0.612 54.629 54.000 0.027 0.000 0.871 219 D CB 0.963 41.774 40.800 0.019 0.000 1.190 219 D HN 0.401 nan 8.370 nan 0.000 0.459 220 C N 0.000 119.311 119.300 0.018 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.028 59.018 0.017 0.000 1.963 220 C CB 0.000 27.751 27.740 0.019 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568